1-cyclohexa-1,4,5-trien-1-ylethanone

C8H8O — CID 147577852

IUPAC1-cyclohexa-1,4,5-trien-1-ylethanone
SMILESCC(=O)C1=CCC=C=C1
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2,5-6H,3H2,1H3
InChIKeyFVVGIHXTJDIMRA-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.62
Rot. Bonds1

About 1-cyclohexa-1,4,5-trien-1-ylethanone

1-cyclohexa-1,4,5-trien-1-ylethanone (PubChem CID 147577852) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-cyclohexa-1,4,5-trien-1-ylethanone.

Molecular Properties

Compound Name1-cyclohexa-1,4,5-trien-1-ylethanone
PubChem CID147577852
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name1-cyclohexa-1,4,5-trien-1-ylethanone
SMILESCC(=O)C1=CCC=C=C1
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2,5-6H,3H2,1H3
InChIKeyFVVGIHXTJDIMRA-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,4,5-trien-1-ylethanone?
The IUPAC name of 1-cyclohexa-1,4,5-trien-1-ylethanone (CID 147577852) is 1-cyclohexa-1,4,5-trien-1-ylethanone.
What is the SMILES notation for 1-cyclohexa-1,4,5-trien-1-ylethanone?
The canonical SMILES for 1-cyclohexa-1,4,5-trien-1-ylethanone is CC(=O)C1=CCC=C=C1.
What is the InChIKey of 1-cyclohexa-1,4,5-trien-1-ylethanone?
The InChIKey is FVVGIHXTJDIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2,5-6H,3H2,1H3.
What are the key properties of 1-cyclohexa-1,4,5-trien-1-ylethanone?
1-cyclohexa-1,4,5-trien-1-ylethanone has a molecular weight of 120.15 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,4,5-trien-1-ylethanone is sourced from PubChem (CID 147577852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).